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	hartrees
Energy at 0K	-206.507725
Energy at 298.15K	-206.517824
HF Energy	-206.507725
Nuclear repulsion energy	137.888788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3434	0.02
2	A	3480	3346	3.24
3	A	3033	2916	36.36
4	A	1639	1576	45.18
5	A	1359	1306	1.71
6	A	935	899	11.50
7	A	867	834	0.18
8	A	558	537	17.12
9	A	302	290	62.03
10	E	3573	3435	0.22
10	E	3573	3435	0.22
11	E	3484	3349	0.19
11	E	3484	3349	0.19
12	E	1650	1586	22.72
12	E	1650	1586	22.72
13	E	1414	1359	23.60
13	E	1414	1359	23.60
14	E	1224	1177	51.70
14	E	1224	1177	51.70
15	E	1050	1010	38.14
15	E	1050	1010	38.14
16	E	903	868	219.91
16	E	903	868	219.91
17	E	439	422	34.88
17	E	439	422	34.88
18	E	273	263	19.04
18	E	273	263	19.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
H2	0.000	0.000	1.464
N3	0.000	1.395	-0.053
N4	1.208	-0.697	-0.053
N5	-1.208	-0.697	-0.053
H6	0.881	1.819	0.224
H7	1.135	-1.673	0.224
H8	-2.016	-0.146	0.224
H9	-0.026	1.438	-1.070
H10	1.258	-0.696	-1.070
H11	-1.232	-0.742	-1.070

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0989	1.4564	1.4564	1.4564	2.0263	2.0263	2.0263	2.0317	2.0317	2.0317
H2	1.0989		2.0612	2.0612	2.0612	2.3714	2.3714	2.3714	2.9137	2.9137	2.9137
N3	1.4564	2.0612		2.4160	2.4160	1.0168	3.2826	2.5527	1.0179	2.6434	2.6675
N4	1.4564	2.0612	2.4160		2.4160	2.5527	1.0168	3.2826	2.6675	1.0179	2.6434
N5	1.4564	2.0612	2.4160	2.4160		3.2826	2.5527	1.0168	2.6434	2.6675	1.0179
H6	2.0263	2.3714	1.0168	2.5527	3.2826		3.5011	3.5011	1.6264	2.8534	3.5634
H7	2.0263	2.3714	3.2826	1.0168	2.5527	3.5011		3.5011	3.5634	1.6264	2.8534
H8	2.0263	2.3714	2.5527	3.2826	1.0168	3.5011	3.5011		2.8534	3.5634	1.6264
H9	2.0317	2.9137	1.0179	2.6675	2.6434	1.6264	3.5634	2.8534		2.4903	2.4903
H10	2.0317	2.9137	2.6434	1.0179	2.6675	2.8534	1.6264	3.5634	2.4903		2.4903
H11	2.0317	2.9137	2.6675	2.6434	1.0179	3.5634	2.8534	1.6264	2.4903	2.4903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.726	C1	N3	H9	109.108
C1	N4	H7	108.726	C1	N4	H10	109.108
C1	N5	H8	108.726	C1	N5	H11	109.108
H2	C1	N3	106.710	H2	C1	N4	106.710
H2	C1	N5	106.710	N3	C1	N4	112.086
N3	C1	N5	112.086	N4	C1	N5	112.086
H6	N3	H9	106.125	H7	N4	H10	106.125
H8	N5	H11	106.125

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.064
2	H	0.124
3	N	-0.542
4	N	-0.542
5	N	-0.542
6	H	0.252
7	H	0.252
8	H	0.252
9	H	0.228
10	H	0.228
11	H	0.228

<r²>	81.620
(<r²>)^1/2	9.034

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)